diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index a83a7aaf63..e0a269b88c 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -1026,10 +1026,9 @@ void FixGCMC::attempt_molecule_translation() com_displace[1] = displace*ry; com_displace[2] = displace*rz; - int nlocal = atom->nlocal; if (regionflag) { int *mask = atom->mask; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < atom->nlocal; i++) { if (atom->molecule[i] == translation_molecule) { mask[i] |= molecule_group_bit; } else { @@ -1060,7 +1059,7 @@ void FixGCMC::attempt_molecule_translation() } double energy_after = 0.0; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < atom->nlocal; i++) { if (atom->molecule[i] == translation_molecule) { coord[0] = x[i][0] + com_displace[0]; coord[1] = x[i][1] + com_displace[1]; @@ -1077,7 +1076,7 @@ void FixGCMC::attempt_molecule_translation() if (energy_after_sum < MAXENERGYTEST && random_equal->uniform() < exp(beta*(energy_before_sum - energy_after_sum))) { - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < atom->nlocal; i++) { if (atom->molecule[i] == translation_molecule) { x[i][0] += com_displace[0]; x[i][1] += com_displace[1]; @@ -1112,9 +1111,8 @@ void FixGCMC::attempt_molecule_rotation() error->warning(FLERR,"Energy of old configuration in " "fix gcmc is > MAXENERGYTEST."); - int nlocal = atom->nlocal; int *mask = atom->mask; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < atom->nlocal; i++) { if (atom->molecule[i] == rotation_molecule) { mask[i] |= molecule_group_bit; } else { @@ -1147,7 +1145,7 @@ void FixGCMC::attempt_molecule_rotation() imageint *image = atom->image; double energy_after = 0.0; int n = 0; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < atom->nlocal; i++) { if (mask[i] & molecule_group_bit) { double xtmp[3]; domain->unmap(x[i],image[i],xtmp); @@ -1176,7 +1174,7 @@ void FixGCMC::attempt_molecule_rotation() random_equal->uniform() < exp(beta*(energy_before_sum - energy_after_sum))) { int n = 0; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < atom->nlocal; i++) { if (mask[i] & molecule_group_bit) { image[i] = imagezero; x[i][0] = atom_coord[n][0]; @@ -1692,10 +1690,9 @@ void FixGCMC::attempt_molecule_translation_full() com_displace[1] = displace*ry; com_displace[2] = displace*rz; - int nlocal = atom->nlocal; if (regionflag) { int *mask = atom->mask; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < atom->nlocal; i++) { if (atom->molecule[i] == translation_molecule) { mask[i] |= molecule_group_bit; } else { @@ -1725,7 +1722,7 @@ void FixGCMC::attempt_molecule_translation_full() com_displace[2] = displace*rz; } - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < atom->nlocal; i++) { if (atom->molecule[i] == translation_molecule) { x[i][0] += com_displace[0]; x[i][1] += com_displace[1]; @@ -1744,7 +1741,7 @@ void FixGCMC::attempt_molecule_translation_full() energy_stored = energy_after; } else { energy_stored = energy_before; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < atom->nlocal; i++) { if (atom->molecule[i] == translation_molecule) { x[i][0] -= com_displace[0]; x[i][1] -= com_displace[1]; @@ -1769,9 +1766,8 @@ void FixGCMC::attempt_molecule_rotation_full() double energy_before = energy_stored; - int nlocal = atom->nlocal; int *mask = atom->mask; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < atom->nlocal; i++) { if (atom->molecule[i] == rotation_molecule) { mask[i] |= molecule_group_bit; } else { @@ -1804,7 +1800,7 @@ void FixGCMC::attempt_molecule_rotation_full() imageint *image = atom->image; imageint image_orig[natoms_per_molecule]; int n = 0; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < atom->nlocal; i++) { if (mask[i] & molecule_group_bit) { atom_coord[n][0] = x[i][0]; atom_coord[n][1] = x[i][1]; @@ -1837,7 +1833,7 @@ void FixGCMC::attempt_molecule_rotation_full() } else { energy_stored = energy_before; int n = 0; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < atom->nlocal; i++) { if (mask[i] & molecule_group_bit) { x[i][0] = atom_coord[n][0]; x[i][1] = atom_coord[n][1];